Molecule

ID:6361

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O
Molecular Mass
226.234
Exact Mass
226.08546096
Charge
0
InChI
InChI=1S/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)
InChIKey
WSNWYZBDIKCPIG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cn2c(n1)c1ccccc1cc2
Isomeric Smiles
c1n2ccc3ccccc3c2nc1C(=O)NN
Calculated Properties
JChem
Acid pKa
13.9874735
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6853067
LogD (pH = 7.4)
0.68899375
Log P
0.68904114
Molar Refractivity
65.5771
Polarizability
25.067202
Polar Surface Area
72.42
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.49
LOG S
-2.86
Solubility (Water)
3.13e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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